(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate

C30H47O3- — CID 59271331

IUPAC(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
SMILESCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)[O-])CCC1=CC=C(C)C2C
InChIInChI=1S/C30H48O3/c1-8-30-26(6)24(4)17-18-27(30)19-21-29(7,33-30)20-11-15-23(3)13-9-12-22(2)14-10-16-25(5)28(31)32/h14-15,17-18,25-26H,8-13,16,19-21H2,1-7H3,(H,31,32)/p-1/b22-14+,23-15+
InChIKeyOOCFLTYIXTWXEY-HOFJZWJUSA-M
MW455.70 g/mol
LogP7.24
Rot. Bonds12

About (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate

(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate (PubChem CID 59271331) has the molecular formula C30H47O3- and a molecular weight of 455.70 g/mol. Its IUPAC name is (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate.

Molecular Properties

Compound Name(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
PubChem CID59271331
Molecular FormulaC30H47O3-
Molecular Weight455.70 g/mol
Exact Mass455.35
IUPAC Name(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
SMILESCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)[O-])CCC1=CC=C(C)C2C
InChIInChI=1S/C30H48O3/c1-8-30-26(6)24(4)17-18-27(30)19-21-29(7,33-30)20-11-15-23(3)13-9-12-22(2)14-10-16-25(5)28(31)32/h14-15,17-18,25-26H,8-13,16,19-21H2,1-7H3,(H,31,32)/p-1/b22-14+,23-15+
InChIKeyOOCFLTYIXTWXEY-HOFJZWJUSA-M
XLogP7.24
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.70
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate
CID 15043228
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate
CID 15043229
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
CID 15043230
2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate
CID 162881301
3,4-Dihydro-4,5,7-trimethyl-2-chromanone
CID 172645661
(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(2-((R)-6-oxo-5,6-dihydro-2H-pyran-2-yl)ethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CID 145996897
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid
CID 24995865
(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid
CID 24996187
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
CID 24996518
(7-Methyl-3,4,4a,5,6,7-hexahydronaphthalen-1-yl) 2-propylpentanoate
CID 57009633
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59229276
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate
CID 59229457

Frequently Asked Questions

What is the IUPAC name of (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate?
The IUPAC name of (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate (CID 59271331) is (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate.
What is the SMILES notation for (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate?
The canonical SMILES for (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate is CCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)[O-])CCC1=CC=C(C)C2C.
What is the InChIKey of (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate?
The InChIKey is OOCFLTYIXTWXEY-HOFJZWJUSA-M. The full InChI is InChI=1S/C30H48O3/c1-8-30-26(6)24(4)17-18-27(30)19-21-29(7,33-30)20-11-15-23(3)13-9-12-22(2)14-10-16-25(5)28(31)32/h14-15,17-18,25-26H,8-13,16,19-21H2,1-7H3,(H,31,32)/p-1/b22-14+,23-15+.
What are the key properties of (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate?
(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate has a molecular weight of 455.70 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate is sourced from PubChem (CID 59271331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).